PC-Compounds ::= {
{
id {
id cid 56847417
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
element {
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
21,
22,
23
},
aid2 {
5,
6,
13,
40,
24,
54,
24,
6,
7,
25,
8,
26,
9,
27,
28,
10,
29,
30,
31,
32,
33,
11,
34,
12,
35,
13,
36,
37,
14,
38,
15,
39,
20,
43,
17,
18,
41,
42,
19,
44,
45,
24,
46,
47,
22,
48,
23,
49,
22,
23,
50,
51,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 6,
bottom 7,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 5,
bottom 8,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 12,
bottom 14,
below 38,
parity any,
type tetrahedral
},
planar {
left 10,
ltop 8,
lbottom 34,
right 11,
rtop 12,
rbottom 35,
parity same,
type planar
},
planar {
left 14,
ltop 13,
lbottom 39,
right 15,
rtop 20,
rbottom 43,
parity same,
type planar
},
planar {
left 19,
ltop 17,
lbottom 48,
right 22,
rtop 21,
rbottom 52,
parity same,
type planar
},
planar {
left 20,
ltop 15,
lbottom 49,
right 23,
rtop 21,
rbottom 53,
parity same,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 99651, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 104651, 10, -4 },
{ 94651, 10, -4 },
{ 113312, 10, -4 },
{ 85991, 10, -4 },
{ 121972, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 109035, 10, -4 },
{ 90267, 10, -4 },
{ 117297, 10, -4 },
{ 109326, 10, -4 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 118872, 10, -4 },
{ 127341, 10, -4 },
{ 125072, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 74776, 10, -4 },
{ 70791, 10, -4 },
{ 54641, 10, -4 },
{ 6538, 10, -3 },
{ 45981, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 5135, 10, -3 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 2, 10, 0 },
{ 4269, 10, -3 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 5135, 10, -3 }
},
y {
{ -5493, 10, -3 },
{ -3127, 10, -3 },
{ 4873, 10, -3 },
{ 4873, 10, -3 },
{ -4627, 10, -3 },
{ -4627, 10, -3 },
{ -4127, 10, -3 },
{ -4127, 10, -3 },
{ -4627, 10, -3 },
{ -4627, 10, -3 },
{ -4127, 10, -3 },
{ -3127, 10, -3 },
{ -2627, 10, -3 },
{ -1627, 10, -3 },
{ -1127, 10, -3 },
{ 2873, 10, -3 },
{ 1873, 10, -3 },
{ 3373, 10, -3 },
{ 1373, 10, -3 },
{ -1627, 10, -3 },
{ -127, 10, -3 },
{ 373, 10, -3 },
{ -1127, 10, -3 },
{ 4373, 10, -3 },
{ -50654, 10, -4 },
{ -50654, 10, -4 },
{ -3652, 10, -3 },
{ -3652, 10, -3 },
{ -3652, 10, -3 },
{ -3652, 10, -3 },
{ -51639, 10, -4 },
{ -4937, 10, -3 },
{ -409, 10, -2 },
{ -5247, 10, -3 },
{ -4437, 10, -3 },
{ -32346, 10, -4 },
{ -25444, 10, -4 },
{ -2317, 10, -3 },
{ -1317, 10, -3 },
{ -2817, 10, -3 },
{ 34556, 10, -4 },
{ 27654, 10, -4 },
{ -507, 10, -3 },
{ 12904, 10, -4 },
{ 19807, 10, -4 },
{ 27904, 10, -4 },
{ 34807, 10, -4 },
{ 1683, 10, -3 },
{ -2247, 10, -3 },
{ -2346, 10, -4 },
{ 4556, 10, -4 },
{ 63, 10, -3 },
{ -1437, 10, -3 },
{ 5493, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wavy
},
aid1 {
5,
6,
13
},
aid2 {
7,
8,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 462, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 13
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07838000000000000000000000012000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000808141200010002500004C0000890038800000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z,10Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxy-hexadec
a-5,8,10,14-tetraenoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z,10Z,14Z)-16-(3-ethyl-2-oxiranyl)-12-hydroxyhexadeca
-5,8,10,14-tetraenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z,10Z,14Z)-16-(3-ethyloxi
ran-2-yl)-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z,10Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca
-5,8,10,14-tetraenoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z,10Z,14Z)-16-(3-ethyloxiran-2-yl)-12-oxidanyl-hexade
ca-5,8,10,14-tetraenoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z,10Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxy-hexadec
a-5,8,10,14-tetraenoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H30O4/c1-2-18-19(24-18)15-12-11-14-17(21)13-9-
7-5-3-4-6-8-10-16-20(22)23/h4-7,9,11-13,17-19,21H,2-3,8,10,14-16H2,1H3,(H,22,2
3)/b6-4-,7-5-,12-11-,13-9-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DETWGKSJNGPSDH-SDNSEJBGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 37, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.21440943"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H30O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1C(O1)CC=CCC(C=CC=CCC=CCCCC(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1C(O1)C/C=C\CC(/C=C\C=C/C/C=C\CCCC(=O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 701, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.21440943"
}
},
count {
heavy-atom 24,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}